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Ce2Te5

Alexandria ALEX

Alex-ID: agm010154734 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ce2Te5
Alex-ID
agm010154734
Elements
2
Sites
14
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
424.87
ų
Cell a
6.0722
Å
Cell b
6.0722
Å
Cell c
11.5229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Te5
Ce
4.00 · 28.6%
Te
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.0727
eV/atom
Corrected total energy
-70.1698
eV
Raw total energy
-70.1698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.7804
Total magnetisation
1.0678
μB

Additional Information

Prototype ID

A2B5_83_spg137

Decomposition

CeTe2 CeTe3

Computed at

2024-12-20 16:48:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010154734).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010154734
data_agm010154734
_cell_length_a     6.07223
_cell_length_b     6.07223
_cell_length_c     11.52294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.87405
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.00000 0.59881 1.00000
  Ce2 Ce 0.00000 0.50000 0.40119 1.00000
  Ce3 Ce 0.00000 0.50000 0.90119 1.00000
  Ce4 Ce 0.50000 0.00000 0.09881 1.00000
  Te1 Te 0.25485 0.50000 0.14797 1.00000
  Te2 Te 0.50000 0.74515 0.85203 1.00000
  Te3 Te 0.50000 0.25485 0.85203 1.00000
  Te4 Te 0.74515 0.50000 0.14797 1.00000
  Te5 Te 0.24515 0.00000 0.35203 1.00000
  Te6 Te 0.00000 0.75485 0.64797 1.00000
  Te7 Te 0.00000 0.24515 0.64797 1.00000
  Te8 Te 0.75485 0.00000 0.35203 1.00000
  Te9 Te 0.00000 0.00000 0.00000 1.00000
  Te10 Te 0.50000 0.50000 0.50000 1.00000
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